3-[2-(2,3-dihydro-1H-inden-1-yl)-N-(pyridin-3-ylmethyl)acetamido]propanoic acid

• ChemBase编号: 363103
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: C(=O)(N(Cc1cnccc1)CCC(=O)O)CC1c2c(CC1)cccc2
• Canonical SMILES: OC(=O)CCN(C(=O)CC1CCc2c1cccc2)Cc1cccnc1
• InChI: InChI=1S/C20H22N2O3/c23-19(12-17-8-7-16-5-1-2-6-18(16)17)22(11-9-20(24)25)14-15-4-3-10-21-13-15/h1-6,10,13,17H,7-9,11-12,14H2,(H,24,25)
• InChIKey: ZUHHVGXGEMFAKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,3-dihydro-1H-inden-1-yl)-N-(pyridin-3-ylmethyl)acetamido]propanoic acid
• IUPAC传统名: 3-[2-(2,3-dihydro-1H-inden-1-yl)-N-(pyridin-3-ylmethyl)acetamido]propanoic acid
• 别名: N-(2,3-dihydro-1H-inden-1-ylacetyl)-N-(3-pyridinylmethyl)-beta-alanine

理论计算性质

JChem

• Acid pKa: 4.078419
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9334252
• LogD (pH = 7.4): -0.73062336
• Log P: 1.4415566
• 摩尔折射率: 94.6095 cm^3
• 极化性: 36.50713 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -2.11
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 7